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Er6ZnCd3Ir2

Alexandria ALEX

Alex-ID: agm040683117 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er6ZnCd3Ir2
Alex-ID
agm040683117
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.96
ų
Cell a
7.8158
Å
Cell b
7.8158
Å
Cell c
8.9991
Å
α angle
58.55
°
β angle
121.45
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6ZnCd3Ir2
Er
6.00 · 50.0%
Zn
1.00 · 8.3%
Cd
3.00 · 25.0%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.5685
eV/atom
Corrected total energy
-55.9703
eV
Raw total energy
-55.9703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
5.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Er6ZnCd3Ir2

Computed at

2024-12-20 19:13:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040683117).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm040683117
data_agm040683117
_cell_length_a     7.81579
_cell_length_b     7.81579
_cell_length_c     8.99912
_cell_angle_alpha  58.54652
_cell_angle_beta   121.45348
_cell_angle_gamma  143.21292
_cell_volume       274.95715
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.57524 0.42476 0.72456 1.00000
  Er2 Er 0.75613 0.24387 0.28117 1.00000
  Er3 Er 0.42476 0.57524 0.27544 1.00000
  Er4 Er 0.90028 0.09972 0.71751 1.00000
  Er5 Er 0.24387 0.75613 0.71883 1.00000
  Er6 Er 0.09972 0.90028 0.28249 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.83534 0.16466 0.00709 1.00000
  Cd2 Cd 0.16466 0.83534 0.99291 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.66005 0.33995 0.50124 1.00000
  Ir2 Ir 0.33995 0.66005 0.49876 1.00000
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